1-piperidin-1-yl-2-[3-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propan-2-ol

C25H33N5O — CID 70207903

IUPAC1-piperidin-1-yl-2-[3-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propan-2-ol
SMILESCC(O)(CN1CCCCC1)c1cccc(-c2c[nH]c3ncnc(N4CCCCC4)c23)c1
InChIInChI=1S/C25H33N5O/c1-25(31,17-29-11-4-2-5-12-29)20-10-8-9-19(15-20)21-16-26-23-22(21)24(28-18-27-23)30-13-6-3-7-14-30/h8-10,15-16,18,31H,2-7,11-14,17H2,1H3,(H,26,27,28)
InChIKeyVVAWQXXNVSDJSS-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.31
Rot. Bonds5

About 1-piperidin-1-yl-2-[3-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propan-2-ol

1-piperidin-1-yl-2-[3-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propan-2-ol (PubChem CID 70207903) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-piperidin-1-yl-2-[3-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propan-2-ol.

Molecular Properties

Compound Name1-piperidin-1-yl-2-[3-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propan-2-ol
PubChem CID70207903
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name1-piperidin-1-yl-2-[3-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propan-2-ol
SMILESCC(O)(CN1CCCCC1)c1cccc(-c2c[nH]c3ncnc(N4CCCCC4)c23)c1
InChIInChI=1S/C25H33N5O/c1-25(31,17-29-11-4-2-5-12-29)20-10-8-9-19(15-20)21-16-26-23-22(21)24(28-18-27-23)30-13-6-3-7-14-30/h8-10,15-16,18,31H,2-7,11-14,17H2,1H3,(H,26,27,28)
InChIKeyVVAWQXXNVSDJSS-UHFFFAOYSA-N
XLogP4.31
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-yl-2-[3-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propan-2-ol?
The IUPAC name of 1-piperidin-1-yl-2-[3-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propan-2-ol (CID 70207903) is 1-piperidin-1-yl-2-[3-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propan-2-ol.
What is the SMILES notation for 1-piperidin-1-yl-2-[3-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propan-2-ol?
The canonical SMILES for 1-piperidin-1-yl-2-[3-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propan-2-ol is CC(O)(CN1CCCCC1)c1cccc(-c2c[nH]c3ncnc(N4CCCCC4)c23)c1.
What is the InChIKey of 1-piperidin-1-yl-2-[3-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propan-2-ol?
The InChIKey is VVAWQXXNVSDJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c1-25(31,17-29-11-4-2-5-12-29)20-10-8-9-19(15-20)21-16-26-23-22(21)24(28-18-27-23)30-13-6-3-7-14-30/h8-10,15-16,18,31H,2-7,11-14,17H2,1H3,(H,26,27,28).
What are the key properties of 1-piperidin-1-yl-2-[3-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propan-2-ol?
1-piperidin-1-yl-2-[3-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propan-2-ol has a molecular weight of 419.57 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-yl-2-[3-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propan-2-ol is sourced from PubChem (CID 70207903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).